Mrv0541 05041408332D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015098

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

> <INCHI_KEY>
OHLUUHNLEMFGTQ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.716772962385111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylethanimidic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.012991864666666537

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.437901865871565

> <JCHEM_PKA_STRONGEST_BASIC>
6.122087747645233

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
19.8843

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Methylacetamide

> <CAS>
79-16-3

$$$$